In [*]:
Using backend: pytorch

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toxicity, 1/1 time
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41496 4924 8253 31
Molecule graph generation is complete !
Tasks: 0 Carcinogenicity **********************
Predict values: tensor(0.8186)
True values: tensor(0.)
ClCCOCCCl
Cl O Cl 
Tasks: 0 Carcinogenicity **********************
Predict values: tensor(0.3781)
True values: tensor(0.)
CCOC(=O)c1ccccc1C(=O)OCC
O O O O 
Tasks: 0 Carcinogenicity **********************
Predict values: tensor(0.8151)
True values: tensor(1.)
Cc1cc(=O)[nH]c(=S)[nH]1
O NH S NH 
Tasks: 0 Carcinogenicity **********************
Predict values: tensor(0.6694)
True values: tensor(1.)
c1ccc(-c2ccccc2)cc1

Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.5613)
True values: tensor(1.)
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
O P S O O N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7567)
True values: tensor(1.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6132)
True values: tensor(1.)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8355)
True values: tensor(1.)
Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
N+ O O- H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7263)
True values: tensor(1.)
O=[N+]([O-])c1ccc2ccccc2c1
O N+ O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7586)
True values: tensor(1.)
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
O N+ O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7996)
True values: tensor(1.)
Cc1ccc(N)cc1[N+](=O)[O-]
H2N N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.6076)
True values: tensor(1.)
CC(Cl)(Cl)[N+](=O)[O-]
Cl Cl N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.7005)
True values: tensor(1.)
Nc1ccc(O)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.8714)
True values: tensor(1.)
Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
NH2 N+ O O- N+ O O- 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3094)
True values: tensor(0.)
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
O N+ O- O Cl Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.0638)
True values: tensor(0.)
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
O N+ O- Cl Cl Cl Cl Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.3902)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1O
O N+ O- OH 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.4161)
True values: tensor(0.)
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
O N+ O- F F F N+ O O- Cl 
Tasks: 1 Ames Mutagenicity **********************
Predict values: tensor(0.0948)
True values: tensor(0.)
CC(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2
NH OH O O O N+ O O- 
Tasks: 2 Respiratory toxicity **********************
Predict values: tensor(0.1030)
True values: tensor(0.)
CCOC(=O)c1ccccc1C(=O)OCC
O O O O 
Tasks: 2 Respiratory toxicity **********************
Predict values: tensor(0.2375)
True values: tensor(0.)
O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O
O HO O O 
Tasks: 2 Respiratory toxicity **********************
Predict values: tensor(0.9192)
True values: tensor(0.)
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
N N O N F Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9812)
True values: tensor(1.)
CC(C)Cl
Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9798)
True values: tensor(1.)
COC(C)(C)C
O 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9839)
True values: tensor(1.)
CC(C#N)CCC#N
N N 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9711)
True values: tensor(1.)
CCC(C)OC(C)=O
O O 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9816)
True values: tensor(1.)
CC(C)c1ccccc1

Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9510)
True values: tensor(1.)
OCCc1ccccc1
HO 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9727)
True values: tensor(1.)
C=CC(=O)OCCCC
O O 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.8142)
True values: tensor(1.)
NC(=O)Nc1ccccc1
H2N O NH 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9749)
True values: tensor(1.)
C=Cc1ccccc1Cl
Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9580)
True values: tensor(1.)
Brc1c[nH]cn1
Br NH N 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9659)
True values: tensor(1.)
CC(C)c1ccc(CO)cc1
OH 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9646)
True values: tensor(1.)
O=C(O)COc1ccccc1
O HO O 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.7922)
True values: tensor(1.)
Cc1cc(=O)oc2cc(O)ccc12
O O OH 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9369)
True values: tensor(1.)
Oc1cc(Cl)c(Cl)cc1Cl
OH Cl Cl Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9451)
True values: tensor(1.)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.1980)
True values: tensor(1.)
CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
N OH 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.9548)
True values: tensor(1.)
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
O Cl Cl Cl Cl Cl Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.6029)
True values: tensor(0.)
CN(CCCl)CCCl
N Cl Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.0720)
True values: tensor(0.)
CNCCC=C1c2ccccc2CCc2ccccc21
NH 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.1199)
True values: tensor(0.)
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
O OH NH Cl 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.0149)
True values: tensor(0.)
CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
N N 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.0511)
True values: tensor(0.)
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
N N S 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.1234)
True values: tensor(0.)
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
O O OH HO NH N F F F 
Tasks: 3 Eye irritation **********************
Predict values: tensor(0.0152)
True values: tensor(0.)
CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
O O Cl N O F 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.9886)
True values: tensor(1.)
C#CCN
H2N 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.9911)
True values: tensor(1.)
O=CCCl
O Cl 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.9822)
True values: tensor(1.)
C=CCNCC=C
NH 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.9607)
True values: tensor(1.)
CC(C)(C)NCCO
NH OH 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.9881)
True values: tensor(1.)
NCc1cccc(CN)c1
H2N NH2 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.9906)
True values: tensor(1.)
O=C(Cl)c1ccccc1
O Cl 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.9897)
True values: tensor(1.)
C=C(C)c1cccc(C(C)(C)N=C=O)c1
N O 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0122)
True values: tensor(0.)
OC1COC2C(O)COC12
OH O HO O 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.5824)
True values: tensor(0.)
CN(CCCl)CCCl
N Cl Cl 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0511)
True values: tensor(0.)
CCC1(CC)C(=O)NCC(C)C1=O
O NH O 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0702)
True values: tensor(0.)
CC(C)(N)Cc1ccc(Cl)cc1
H2N Cl 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.1148)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0096)
True values: tensor(0.)
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0138)
True values: tensor(0.)
CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
O HO N O 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0093)
True values: tensor(0.)
CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12
O Cl Cl NH O N 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0061)
True values: tensor(0.)
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
N O N O O O O 
Tasks: 4 Eye corrosion **********************
Predict values: tensor(0.0088)
True values: tensor(0.)
CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
O O Cl N O F 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.3173)
True values: tensor(0.)
CN(C)CCOc1ccccc1Cc1ccccc1
N O 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.7342)
True values: tensor(1.)
CN(C)CCOc1ccccc1Cc1ccccc1
N O 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.8053)
True values: tensor(1.)
CN(C)CCOc1ccccc1Cc1ccccc1
N O 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.7348)
True values: tensor(1.)
CN(C)CCOc1ccccc1Cc1ccccc1
N O 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.0641)
True values: tensor(0.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.3289)
True values: tensor(1.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.4193)
True values: tensor(1.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.1952)
True values: tensor(1.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.3926)
True values: tensor(0.)
Nc1c2c(nc3ccccc13)CCCC2
H2N N 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.4763)
True values: tensor(1.)
Nc1c2c(nc3ccccc13)CCCC2
H2N N 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.7311)
True values: tensor(1.)
Nc1c2c(nc3ccccc13)CCCC2
H2N N 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.2512)
True values: tensor(0.)
Nc1c2c(nc3ccccc13)CCCC2
H2N N 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.8399)
True values: tensor(0.)
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
N N S 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.8820)
True values: tensor(1.)
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
N N S 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.8833)
True values: tensor(1.)
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
N N S 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.9094)
True values: tensor(0.)
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
N N S 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.1146)
True values: tensor(0.)
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
N O O HO NH O 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.1734)
True values: tensor(0.)
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
N O O HO NH O 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.1601)
True values: tensor(1.)
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
N O O HO NH O 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.1297)
True values: tensor(0.)
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
N O O HO NH O 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.4530)
True values: tensor(0.)
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
O O N N 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.8912)
True values: tensor(0.)
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
O O N N 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.7209)
True values: tensor(1.)
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
O O N N 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.8239)
True values: tensor(0.)
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
O O N N 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.6307)
True values: tensor(0.)
CNCCC=C1c2ccccc2CCc2ccccc21
NH 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.8151)
True values: tensor(0.)
CNCCC=C1c2ccccc2CCc2ccccc21
NH 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.8264)
True values: tensor(1.)
CNCCC=C1c2ccccc2CCc2ccccc21
NH 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.5701)
True values: tensor(0.)
CNCCC=C1c2ccccc2CCc2ccccc21
NH 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.0480)
True values: tensor(0.)
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
O N O N N N O 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.2989)
True values: tensor(0.)
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
O N O N N N O 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.2619)
True values: tensor(1.)
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
O N O N N N O 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.4536)
True values: tensor(0.)
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
O N O N N N O 
Tasks: 5 Cardiotoxicity1 **********************
Predict values: tensor(0.7820)
True values: tensor(0.)
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
N N N O Cl 
Tasks: 6 Cardiotoxicity5 **********************
Predict values: tensor(0.8918)
True values: tensor(0.)
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
N N N O Cl 
Tasks: 7 Cardiotoxicity10 **********************
Predict values: tensor(0.8923)
True values: tensor(1.)
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
N N N O Cl 
Tasks: 8 Cardiotoxicity30 **********************
Predict values: tensor(0.8198)
True values: tensor(0.)
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
N N N O Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.7508)
True values: tensor(0.)
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
O S O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1924)
True values: tensor(0.)
C(=NC1CCCCC1)=NC1CCCCC1
N N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0243)
True values: tensor(0.)
C(CCOCC1CO1)COCC1CO1
O O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1191)
True values: tensor(0.)
C/C=C/c1ccc(O)c(OC)c1
OH O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1490)
True values: tensor(0.)
C=C(Cl)CCl
Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0187)
True values: tensor(0.)
C=CC(=O)OCC(C)C
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0302)
True values: tensor(1.)
C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
O O OH O O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0260)
True values: tensor(0.)
C=CC(=O)OCCCC
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0077)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0394)
True values: tensor(0.)
C=Cc1ccccc1Cl
Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.4989)
True values: tensor(0.)
C=CCc1ccc(OC)c(OC)c1
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2854)
True values: tensor(0.)
C=CCSCC=C
S 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.7896)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0312)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1064)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2986)
True values: tensor(0.)
c1ccc2c(c1)-c1cccc3cccc-2c13

Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1501)
True values: tensor(0.)
c1ccc2c(c1)CCCC2

Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0156)
True values: tensor(0.)
c1ccccc1

Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0073)
True values: tensor(0.)
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
N N H H H H 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0581)
True values: tensor(0.)
c1ccncc1
N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0226)
True values: tensor(0.)
CC(=O)CCc1ccccc1
O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0137)
True values: tensor(0.)
CC(=O)OCCC(C)C
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0142)
True values: tensor(0.)
CC(C#N)CCC#N
N N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0330)
True values: tensor(0.)
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
O OH NH Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0475)
True values: tensor(0.)
CC(C)(C)OOC(=O)c1ccccc1
O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0499)
True values: tensor(0.)
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
O NH O Cl O OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0302)
True values: tensor(0.)
CC(C)=CCl
Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0134)
True values: tensor(0.)
CC(C)C#N
N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0474)
True values: tensor(0.)
CC(C)c1ccccc1

Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0125)
True values: tensor(0.)
CC(C)CCON=O
O N O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1238)
True values: tensor(0.)
CC(C)N(C(=O)CCl)c1ccccc1
N O Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0095)
True values: tensor(0.)
CC(C)NC(C)C
NH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0671)
True values: tensor(0.)
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
NH N Cl N NH N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1173)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0042)
True values: tensor(0.)
CC(O)C(=O)O
OH O OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0061)
True values: tensor(0.)
CC(O)CO
OH OH 
Tasks: 10 CYP2C19 **********************
Predict values: tensor(0.6410)
True values: tensor(1.)
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
NH O N N+ O O- F F F O 
Tasks: 12 CYP2D6 **********************
Predict values: tensor(0.1075)
True values: tensor(0.)
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
NH O N N+ O O- F F F O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0076)
True values: tensor(0.)
CC1(N)CCC(C(C)(C)N)CC1
NH2 H2N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2794)
True values: tensor(0.)
CC1=CC(=O)c2c(O)cccc2C1=O
O OH O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0514)
True values: tensor(0.)
CC12CCC(CC1)C(C)(C)O2
O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.7307)
True values: tensor(0.)
Cc1c[nH]cn1
NH N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1311)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0470)
True values: tensor(0.)
Cc1ccc(C#N)cc1
N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0052)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0640)
True values: tensor(0.)
Cc1cccc(C)c1

Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0729)
True values: tensor(0.)
Cc1cccc(C)c1N
NH2 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0440)
True values: tensor(0.)
Cc1cccc(C)c1O
OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0641)
True values: tensor(0.)
Cc1cccc(N)c1C
NH2 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0477)
True values: tensor(0.)
Cc1ccccc1OCC1CO1
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1374)
True values: tensor(0.)
Cc1cccnc1
N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0130)
True values: tensor(0.)
CCBr
Br 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1258)
True values: tensor(0.)
CCC(C)(C)c1ccc(O)cc1
HO 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0099)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0083)
True values: tensor(0.)
CCC=O
O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.5574)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0163)
True values: tensor(0.)
CCCC(O)C(CC)CO
OH HO 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0666)
True values: tensor(0.)
CCCCC(CC)COCC1CO1
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.4732)
True values: tensor(1.)
CCCCCCc1ccc(O)cc1O
OH OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.5208)
True values: tensor(0.)
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
O O O O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0117)
True values: tensor(0.)
CCCCN(CCO)CCCC
N OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.4093)
True values: tensor(0.)
CCCCOc1ccc(CC(=O)NO)cc1
O O NH OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0071)
True values: tensor(0.)
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
N O O HO NH O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0128)
True values: tensor(0.)
CCCOCC(C)OCC(C)O
O O OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0128)
True values: tensor(0.)
CCN(N=O)C(N)=O
N N O NH2 O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0585)
True values: tensor(0.)
CCNc1nc(Cl)nc(NC(C)C)n1
NH N Cl N NH N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0214)
True values: tensor(0.)
CCNCC
NH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0597)
True values: tensor(0.)
CCOC(=O)c1ccccc1C(=O)OCC
O O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0679)
True values: tensor(0.)
CCOC(=O)c1ccccc1N
O O NH2 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0264)
True values: tensor(0.)
CCOP(=O)(OCC)OCC
O P O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0660)
True values: tensor(0.)
Cl/C=C/CCl
Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1020)
True values: tensor(0.)
ClC(Cl)(Cl)c1ccccc1
Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1924)
True values: tensor(0.)
ClC(Cl)C(Cl)Cl
Cl Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1549)
True values: tensor(0.)
Clc1cccc(Cl)c1Cl
Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0828)
True values: tensor(0.)
Clc1cccc2ccccc12
Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0162)
True values: tensor(0.)
Clc1nc(Cl)nc(Cl)n1
Cl N Cl N Cl N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2192)
True values: tensor(0.)
ClCC(Cl)CCl
Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0457)
True values: tensor(0.)
ClCC1CO1
Cl O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0444)
True values: tensor(0.)
ClCCOCCCl
Cl O Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0383)
True values: tensor(0.)
ClCCOCOCCCl
Cl O O Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1167)
True values: tensor(0.)
ClCCOP(OCCCl)OCCCl
Cl O P O Cl O Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1819)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0033)
True values: tensor(0.)
CN(C)CCCCCCN(C)C
N N 
Tasks: 9 CYP1A2 **********************
Predict values: tensor(0.0360)
True values: tensor(1.)
CN[C@@H](C)[C@@H](O)c1ccccc1
NH OH 
Tasks: 10 CYP2C19 **********************
Predict values: tensor(0.0469)
True values: tensor(1.)
CN[C@@H](C)[C@@H](O)c1ccccc1
NH OH 
Tasks: 11 CYP2C9 **********************
Predict values: tensor(0.0200)
True values: tensor(1.)
CN[C@@H](C)[C@@H](O)c1ccccc1
NH OH 
Tasks: 12 CYP2D6 **********************
Predict values: tensor(0.6829)
True values: tensor(1.)
CN[C@@H](C)[C@@H](O)c1ccccc1
NH OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0151)
True values: tensor(1.)
CN[C@@H](C)[C@@H](O)c1ccccc1
NH OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0172)
True values: tensor(0.)
CN1CCC[C@H]1c1cccnc1
N N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1743)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1142)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0643)
True values: tensor(0.)
CNC(=O)Oc1ccccc1OC(C)C
NH O O O 
Tasks: 11 CYP2C9 **********************
Predict values: tensor(0.1245)
True values: tensor(0.)
CNCCC=C1c2ccccc2CCc2ccccc21
NH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0561)
True values: tensor(0.)
COC(=O)c1ccc(C)cc1
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0219)
True values: tensor(0.)
COC(C)(C)C
O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0740)
True values: tensor(0.)
COc1ccccc1N
O NH2 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.6732)
True values: tensor(1.)
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
O P S O O N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0401)
True values: tensor(0.)
FC(F)(F)c1ccccc1
F F F 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0174)
True values: tensor(0.)
N#CC1(O)CCCCC1
N OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0085)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0199)
True values: tensor(0.)
N#CSCSC#N
N S S N 
Tasks: 9 CYP1A2 **********************
Predict values: tensor(0.0738)
True values: tensor(0.)
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
NH2 NH OH O HO 
Tasks: 10 CYP2C19 **********************
Predict values: tensor(0.0638)
True values: tensor(0.)
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
NH2 NH OH O HO 
Tasks: 11 CYP2C9 **********************
Predict values: tensor(0.0345)
True values: tensor(0.)
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
NH2 NH OH O HO 
Tasks: 12 CYP2D6 **********************
Predict values: tensor(0.0669)
True values: tensor(0.)
N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
NH2 NH OH O HO 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0107)
True values: tensor(0.)
NC(=O)c1ccc([N+](=O)[O-])cc1
NH2 O N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0130)
True values: tensor(0.)
NC(=O)NC(=O)Cc1ccccc1
H2N O NH O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0294)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.4668)
True values: tensor(0.)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2373)
True values: tensor(0.)
Nc1cc(Cl)ccc1Cl
NH2 Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0819)
True values: tensor(0.)
Nc1ccc(Cl)cc1
NH2 Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0956)
True values: tensor(0.)
Nc1ccc(O)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0939)
True values: tensor(0.)
Nc1cccc(C(F)(F)F)c1
H2N F F F 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0048)
True values: tensor(0.)
Nc1ccccc1C(=O)O
NH2 O OH 
Tasks: 10 CYP2C19 **********************
Predict values: tensor(0.0884)
True values: tensor(0.)
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
H2N N NH2 N NH2 N N 
Tasks: 12 CYP2D6 **********************
Predict values: tensor(0.0183)
True values: tensor(0.)
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
H2N N NH2 N NH2 N N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0083)
True values: tensor(0.)
NCCNCCNCCN
NH2 NH NH H2N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.3956)
True values: tensor(0.)
NNC(N)=S
H2N NH NH2 S 
Tasks: 9 CYP1A2 **********************
Predict values: tensor(0.0338)
True values: tensor(0.)
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
H2N S O O Cl N NH S O O 
Tasks: 10 CYP2C19 **********************
Predict values: tensor(0.0653)
True values: tensor(0.)
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
H2N S O O Cl N NH S O O 
Tasks: 11 CYP2C9 **********************
Predict values: tensor(0.0677)
True values: tensor(0.)
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
H2N S O O Cl N NH S O O 
Tasks: 12 CYP2D6 **********************
Predict values: tensor(0.0309)
True values: tensor(0.)
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
H2N S O O Cl N NH S O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2991)
True values: tensor(0.)
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
O N+ O- Cl Cl Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0800)
True values: tensor(0.)
O=[N+]([O-])c1ccc(Cl)cc1
O N+ O- Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0544)
True values: tensor(0.)
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
O N+ O- N+ O O- 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0351)
True values: tensor(0.)
O=[N+]([O-])c1ccccc1O
O N+ O- OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.9561)
True values: tensor(1.)
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
O O O N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0613)
True values: tensor(0.)
O=C(CCl)c1ccccc1
O Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0372)
True values: tensor(0.)
O=C(Cl)OCc1ccccc1
O Cl O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0079)
True values: tensor(0.)
O=C(O)C(Cl)Cl
O OH Cl Cl 
Tasks: 9 CYP1A2 **********************
Predict values: tensor(0.5153)
True values: tensor(0.)
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
O OH N N Cl Cl 
Tasks: 10 CYP2C19 **********************
Predict values: tensor(0.5408)
True values: tensor(0.)
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
O OH N N Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0538)
True values: tensor(0.)
O=C(O)COc1cc(Cl)c(Cl)cc1Cl
O OH O Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0055)
True values: tensor(0.)
O=C(O)COc1ccccc1
O HO O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0337)
True values: tensor(0.)
O=C(Oc1ccccc1)c1ccccc1O
O O OH 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.6836)
True values: tensor(1.)
O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0285)
True values: tensor(0.)
O=C1CCc2ccccc2O1
O O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0128)
True values: tensor(0.)
O=Cc1ccccc1
O 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0664)
True values: tensor(0.)
O=NN(c1ccccc1)c1ccccc1
O N N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0161)
True values: tensor(0.)
O=NN1CCCCC1
O N N 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.1993)
True values: tensor(0.)
O=P(OCCCl)(OCCCl)OCCCl
O P O Cl O Cl O Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0477)
True values: tensor(0.)
Oc1c(Br)c(Br)c(Br)c(Br)c1Br
OH Br Br Br Br Br 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.2728)
True values: tensor(0.)
Oc1cc(Cl)c(Cl)cc1Cl
OH Cl Cl Cl 
Tasks: 13 CYP3A4 **********************
Predict values: tensor(0.0426)
True values: tensor(0.)
OCC(Cl)CCl
HO Cl Cl 
Tasks: 9 CYP1A2 **********************
Predict values: tensor(0.1824)
True values: tensor(0.)
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
OH N OH N N N N OH OH N N N 
Tasks: 10 CYP2C19 **********************
Predict values: tensor(0.2840)
True values: tensor(1.)
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
OH N OH N N N N OH OH N N N 
Tasks: 11 CYP2C9 **********************
Predict values: tensor(0.8356)
True values: tensor(1.)
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
OH N OH N N N N OH OH N N N 
Tasks: 12 CYP2D6 **********************
Predict values: tensor(0.2294)
True values: tensor(1.)
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
OH N OH N N N N OH OH N N N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.2300)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0127)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 16 NR-AhR **********************
Predict values: tensor(0.5027)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0398)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 18 NR-ER **********************
Predict values: tensor(0.8683)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.2885)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0078)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 21 SR-ARE **********************
Predict values: tensor(0.4517)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.5200)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0137)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 24 SR-MMP **********************
Predict values: tensor(0.5367)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0138)
True values: tensor(0.)
c1ccc(-c2ccccc2)cc1

Tasks: 14 NR-AR **********************
Predict values: tensor(0.2660)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0023)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0101)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.1531)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0238)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0759)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.3621)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.2202)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.1412)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.2063)
True values: tensor(0.)
CCCCCCCCCC=O
O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0511)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0028)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.3120)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0130)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0082)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.1002)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0076)
True values: tensor(1.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0199)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0317)
True values: tensor(0.)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0125)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0040)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0182)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.1706)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.3822)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.4257)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.1630)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.3831)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0173)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.1840)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.2248)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0103)
True values: tensor(0.)
O=S1(=O)CCCC1
O S O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.1185)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0256)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0278)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.2594)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1003)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0266)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0077)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0861)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0056)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0234)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0222)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0094)
True values: tensor(0.)
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
O O NH NH O O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0113)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0724)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0013)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0051)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0611)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0039)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0125)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.2531)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0106)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0610)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0068)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0100)
True values: tensor(0.)
N#CCCC#N
N N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0080)
True values: tensor(1.)
NCCNCCN
H2N NH NH2 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0034)
True values: tensor(1.)
NCCNCCN
H2N NH NH2 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0225)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.7014)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0969)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0042)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0069)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.2907)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0299)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0279)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0158)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0076)
True values: tensor(0.)
NCCNCCN
H2N NH NH2 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0069)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0031)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0159)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0042)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0531)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0066)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0076)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0374)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0049)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0402)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0070)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0095)
True values: tensor(0.)
COC(N)=O
O NH2 O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.2579)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.8149)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0068)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0069)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.2233)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0230)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.7207)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.6754)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0181)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0136)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0282)
True values: tensor(0.)
C=CC(=O)OCCN(C)C
O O N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0131)
True values: tensor(0.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.9529)
True values: tensor(1.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.2271)
True values: tensor(0.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.9170)
True values: tensor(1.)
COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
O O NH O O N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0385)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0055)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0976)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0345)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.4662)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0218)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.1399)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0915)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0158)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.3328)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0635)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0320)
True values: tensor(0.)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.1463)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0088)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.9327)
True values: tensor(1.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0199)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1656)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0082)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0053)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.2071)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0339)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0255)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.1739)
True values: tensor(1.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0340)
True values: tensor(0.)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.5786)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0038)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.1502)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0299)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1039)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0177)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0084)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.1574)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0037)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0196)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0071)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0047)
True values: tensor(0.)
CCCCOCC(C)OCC(C)O
O O OH 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.2889)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0033)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0435)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0113)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.3575)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0124)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0036)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0727)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0100)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0630)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0154)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0059)
True values: tensor(0.)
CCCSC(=O)N(CCC)CCC
S O N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0188)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0036)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.9412)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.1192)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.5044)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0372)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0104)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.2696)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.4935)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.1258)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.1226)
True values: tensor(0.)
COc1ccc(N)c(OC)c1
O NH2 O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0203)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0035)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.5564)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.8162)
True values: tensor(1.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1065)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0547)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.9135)
True values: tensor(1.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0300)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.3627)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0403)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.8408)
True values: tensor(0.)
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
N O Cl O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0050)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.2375)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0537)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0008)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0252)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0009)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0650)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0411)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0003)
True values: tensor(0.)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0219)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0036)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.5823)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.2210)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1235)
True values: tensor(1.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0216)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0468)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.6772)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0110)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0213)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0999)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0088)
True values: tensor(0.)
CNC(=O)Oc1cccc2c1OC(C)(C)C2
NH O O O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0175)
True values: tensor(0.)
CO
OH 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0060)
True values: tensor(0.)
CO
OH 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0176)
True values: tensor(0.)
CO
OH 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0042)
True values: tensor(0.)
CO
OH 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0890)
True values: tensor(0.)
CO
OH 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0061)
True values: tensor(0.)
CO
OH 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0069)
True values: tensor(0.)
CO
OH 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0530)
True values: tensor(0.)
CO
OH 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0056)
True values: tensor(0.)
CO
OH 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0118)
True values: tensor(0.)
CO
OH 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0080)
True values: tensor(0.)
CO
OH 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0109)
True values: tensor(0.)
CO
OH 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0033)
True values: tensor(0.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0046)
True values: tensor(0.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.8879)
True values: tensor(0.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.7302)
True values: tensor(1.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.4508)
True values: tensor(0.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0029)
True values: tensor(0.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0120)
True values: tensor(0.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.4098)
True values: tensor(0.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0332)
True values: tensor(1.)
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
O P S O O Cl Cl Cl Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0461)
True values: tensor(0.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0044)
True values: tensor(0.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.9529)
True values: tensor(1.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0094)
True values: tensor(0.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0061)
True values: tensor(0.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0266)
True values: tensor(0.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0237)
True values: tensor(0.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0956)
True values: tensor(0.)
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
O N O NH Br Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.8723)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0184)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.7610)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.9698)
True values: tensor(1.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0839)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0460)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0048)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.4569)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0068)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0126)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.3007)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0271)
True values: tensor(0.)
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
OH N N N F F 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.1501)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0044)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0456)
True values: tensor(1.)
N#Cc1cccnc1
N N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.3164)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0373)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0080)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0077)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0551)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0167)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0358)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0061)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0065)
True values: tensor(0.)
N#Cc1cccnc1
N N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0156)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0023)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.8182)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.8885)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1920)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0210)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0129)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0604)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0561)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0979)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0176)
True values: tensor(0.)
c1ccc2cnccc2c1
N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.1770)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0076)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0724)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0019)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 18 NR-ER **********************
Predict values: tensor(0.4828)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.2084)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0054)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 21 SR-ARE **********************
Predict values: tensor(0.2516)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0028)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0355)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0571)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0041)
True values: tensor(0.)
C1=CC2C3C=CC(C3)C2C1

Tasks: 14 NR-AR **********************
Predict values: tensor(0.0195)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0032)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0657)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0050)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1706)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0144)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0050)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0052)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0056)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0055)
True values: tensor(0.)
CNC(=O)OCc1cccc(COC(=O)NC)n1
NH O O O O NH N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.1797)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0015)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0091)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0451)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1681)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0152)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0041)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0414)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0081)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.1086)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0220)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0066)
True values: tensor(0.)
CCCCSCCCC
S 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0169)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0149)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.6308)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.4940)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1099)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0174)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0097)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0436)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0720)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0379)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0118)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0115)
True values: tensor(0.)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0161)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0215)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0546)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0068)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0816)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0111)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0056)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.5966)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0105)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0176)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0082)
True values: tensor(0.)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0890)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0153)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0541)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0135)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.6179)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0910)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0025)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.2803)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0582)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0263)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.1254)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0134)
True values: tensor(0.)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0100)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0487)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.9118)
True values: tensor(1.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0758)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0407)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.1340)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.6082)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.5327)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0251)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.1178)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.1083)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0358)
True values: tensor(0.)
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
NH2 Cl Cl N O OH Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0204)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0119)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0042)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0019)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.2886)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0073)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0083)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0345)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0043)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.3533)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0054)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0040)
True values: tensor(0.)
CC(=O)CCC(C)C
O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0483)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0321)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0990)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0294)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0677)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0097)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0148)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.1070)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0113)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0413)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0861)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0416)
True values: tensor(0.)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0195)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0104)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0064)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0023)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1536)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0045)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0083)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0436)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0046)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0970)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0061)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0053)
True values: tensor(0.)
CCC(C)=O
O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.2824)
True values: tensor(0.)
CCOc1c(N2CCOCC2)cnn(C)c1=O
O N O N N O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0152)
True values: tensor(0.)
CCOc1c(N2CCOCC2)cnn(C)c1=O
O N O N N O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0161)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0081)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0045)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0032)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1664)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0042)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0058)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0511)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0056)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0750)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0044)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0099)
True values: tensor(0.)
CC(=O)CC(C)(C)O
O HO 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0127)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0027)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.2294)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0279)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0358)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0087)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0085)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.1228)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0038)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0262)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0098)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0046)
True values: tensor(0.)
FC(F)OC(F)(F)C(F)Cl
F F O F F F Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0057)
True values: tensor(0.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0031)
True values: tensor(0.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.2239)
True values: tensor(0.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.6787)
True values: tensor(0.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0079)
True values: tensor(0.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.9360)
True values: tensor(1.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0107)
True values: tensor(0.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.9845)
True values: tensor(1.)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0272)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.5045)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.5860)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.3569)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.3486)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0651)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0053)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.4432)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.4261)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0586)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.7455)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.3705)
True values: tensor(0.)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0131)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0657)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.9490)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.2446)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.9272)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.5204)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.1119)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.9106)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.9655)
True values: tensor(1.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.8335)
True values: tensor(0.)
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
O O NH O O N+ O O- 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0170)
True values: tensor(0.)
CCC=O
O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0204)
True values: tensor(0.)
CCC=O
O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0221)
True values: tensor(0.)
CCC=O
O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0054)
True values: tensor(0.)
CCC=O
O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1385)
True values: tensor(0.)
CCC=O
O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0080)
True values: tensor(0.)
CCC=O
O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.7710)
True values: tensor(0.)
CCC=O
O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.1738)
True values: tensor(0.)
CCC=O
O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.5797)
True values: tensor(0.)
CCC=O
O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0611)
True values: tensor(0.)
CCC=O
O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0472)
True values: tensor(0.)
CCC=O
O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0453)
True values: tensor(0.)
CCC=O
O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0429)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0043)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0319)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0676)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0832)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0067)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0089)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0374)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0063)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0311)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0074)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0067)
True values: tensor(0.)
CC(=O)c1cccnc1
O N 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0075)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0138)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0397)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0105)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.0427)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0081)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0151)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0512)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0059)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.0910)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0215)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0063)
True values: tensor(0.)
NC1=NC(=O)C(c2ccccc2)O1
H2N N O O 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.2033)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0041)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0488)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.1726)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1396)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0097)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0080)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0608)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0062)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.1326)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0512)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0229)
True values: tensor(0.)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 14 NR-AR **********************
Predict values: tensor(0.0113)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 15 NR-AR-LBD **********************
Predict values: tensor(0.0072)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 16 NR-AhR **********************
Predict values: tensor(0.0544)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 17 NR-Aromatase **********************
Predict values: tensor(0.0099)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 18 NR-ER **********************
Predict values: tensor(0.1009)
True values: tensor(1.)
CCNC(=S)NCC
NH S NH 
Tasks: 19 NR-ER-LBD **********************
Predict values: tensor(0.0100)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 20 NR-PPAR-gamma **********************
Predict values: tensor(0.0063)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 21 SR-ARE **********************
Predict values: tensor(0.0847)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 22 SR-ATAD5 **********************
Predict values: tensor(0.0057)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 23 SR-HSE **********************
Predict values: tensor(0.6398)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 24 SR-MMP **********************
Predict values: tensor(0.0183)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 25 SR-p53 **********************
Predict values: tensor(0.0030)
True values: tensor(0.)
CCNC(=S)NCC
NH S NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7041)
True values: tensor(3.1560)
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2302)
True values: tensor(2.5370)
CCC(O)(COC(N)=O)c1ccccc1
OH O NH2 O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5661)
True values: tensor(1.4050)
CC(O)C(=O)O
OH O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3794)
True values: tensor(2.5400)
O=C(O)c1c(Cl)ccc(Cl)c1Cl
O HO Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.2189)
True values: tensor(5.2410)
Cc1c2oc3c(C)ccc(C(=O)N[C@@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O
O O NH O NH O N O N O N O O N O NH O NH O N O N O N O O H2N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8663)
True values: tensor(2.0340)
ClCCN(Cc1ccccc1)Cc1ccccc1
Cl N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6529)
True values: tensor(3.5510)
C[C@H](N)Cc1ccccc1
NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.7544)
True values: tensor(4.1930)
CN(CCCl)CCCl
N Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.1334)
True values: tensor(3.9150)
S=P(N1CC1)(N1CC1)N1CC1
S P N N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.0367)
True values: tensor(2.9860)
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
N NH N Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6759)
True values: tensor(3.5110)
CN1CCC[C@H]1c1cccnc1
N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9820)
True values: tensor(2.1050)
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
H2N S O O O OH NH O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7644)
True values: tensor(1.6220)
Cc1ncc(COP(=O)(O)O)c(C=O)c1O
N O P O OH OH O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6619)
True values: tensor(3.6450)
CC(Cc1ccccc1)NN
NH H2N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6035)
True values: tensor(2.2030)
Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
N N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3898)
True values: tensor(1.9770)
Cc1cc(=O)[nH]c(=S)[nH]1
O NH S NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9808)
True values: tensor(2.2500)
NCCCNCCCN
H2N NH NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5266)
True values: tensor(0.9760)
NCC(=O)O
H2N O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7007)
True values: tensor(3.0910)
C=C[C@H]1CN2CC[C@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12
N OH N O H H 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.9920)
True values: tensor(3.1990)
CC1CN1P(=O)(N1CC1C)N1CC1C
N P O N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7787)
True values: tensor(3.1840)
CCOC(=O)C1(c2ccccc2)CCN(C)CC1
O O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0920)
True values: tensor(1.0620)
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
HO O O OH O HO HO OH OH OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.4219)
True values: tensor(0.5800)
CC(O)CO
OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2629)
True values: tensor(1.8100)
CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O
NH O O NH HN NH2 OH NH NH H2N OH OH O OH O O OH OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7325)
True values: tensor(2.7520)
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
N H2N N NH2 Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6819)
True values: tensor(1.7790)
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
OH N OH N N N N OH OH N N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6696)
True values: tensor(2.9030)
Cn1c(=O)c2[nH]cnc2n(C)c1=O
N O NH N N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0693)
True values: tensor(1.4710)
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
H2N S O O Cl N NH S O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1052)
True values: tensor(2.3410)
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
H2N S O O NH N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6092)
True values: tensor(1.2450)
O=C(O)c1cccnc1
O OH N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2065)
True values: tensor(2.5260)
NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
H2N O NH N N+ O O- O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8033)
True values: tensor(1.8340)
OCCc1ccccc1
HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.3772)
True values: tensor(3.5820)
CNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7301)
True values: tensor(2.4750)
COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
O N N S 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9301)
True values: tensor(0.6170)
CSCC[C@H](N)C(=O)O
S NH2 O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7697)
True values: tensor(2.0470)
NC(=O)NC(=O)Cc1ccccc1
H2N O NH O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9567)
True values: tensor(2.0530)
Cc1cccc(NC(N)=O)c1
NH NH2 O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.9891)
True values: tensor(4.0820)
CNC(=O)Oc1cccc(C(C)C)c1
NH O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8731)
True values: tensor(1.8330)
NC(=O)Nc1ccccc1
H2N O NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6588)
True values: tensor(1.6220)
O=CO
O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6499)
True values: tensor(1.3110)
CCCCCC=O
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.6738)
True values: tensor(4.8510)
O=c1[nH]cc(N(CCCl)CCCl)c(=O)[nH]1
O NH N Cl Cl O NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8893)
True values: tensor(3.1290)
O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
O O OH OH O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5258)
True values: tensor(0.7550)
CO
OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5034)
True values: tensor(4.2210)
Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O
H2N N N N O OH OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8817)
True values: tensor(2.1900)
O=C(O)c1ccccc1O
O OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.4675)
True values: tensor(0.9930)
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
HO O O HO O HO OH OH OH OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6239)
True values: tensor(1.2740)
CCS(=O)CC
S O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8917)
True values: tensor(1.9240)
c1ccccc1

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6486)
True values: tensor(2.7200)
CNCCC=C1c2ccccc2CCc2ccccc21
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9495)
True values: tensor(1.4480)
CCl
Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2711)
True values: tensor(1.9070)
CCBr
Br 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6965)
True values: tensor(1.1960)
CC(C)Cl
Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7521)
True values: tensor(2.1350)
CC(Cl)Cl
Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0203)
True values: tensor(2.6850)
C=C(Cl)Cl
Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7838)
True values: tensor(1.4320)
CC(C)(C)O
OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4274)
True values: tensor(3.0980)
ClC(Cl)(Br)CBr
Cl Cl Br Br 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9352)
True values: tensor(2.0550)
CC(C)(C)C(=O)O
O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7432)
True values: tensor(2.8670)
CCOC(=O)C1(c2ccccc2)CCCN(C)CC1
O O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8545)
True values: tensor(3.0580)
CC1(C)C(=O)N(Br)C(=O)N1Br
O N Br O N Br 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7545)
True values: tensor(2.5350)
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
O O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9871)
True values: tensor(0.7710)
CC(=O)O[C@]1(C)CCC23CC1C(C)(C)C2CCC3C
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7552)
True values: tensor(2.5730)
C1=CC2C3C=CC(C3)C2C1

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7625)
True values: tensor(1.6710)
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
O O OH O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7610)
True values: tensor(1.4210)
C=C[Si](OCC)(OCC)OCC
Si O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.9234)
True values: tensor(1.8150)
C=CC1OCC2(CO1)COC(C=C)OC2
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.8035)
True values: tensor(2.1940)
CCOP(=O)(OCC)OCC
O P O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6469)
True values: tensor(2.1830)
O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl
O P O Cl Cl O Cl Cl O Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6854)
True values: tensor(1.2040)
CCO[Si](C)(C)OCC
O Si O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.1915)
True values: tensor(3.2150)
CC(C)(C#N)N=NC(C)(C)C#N
N N N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2903)
True values: tensor(2.4120)
ClCC1(CCl)COC1
Cl Cl O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5578)
True values: tensor(3.1410)
CC(C)C#N
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1359)
True values: tensor(2.7000)
C=C(C)C=O
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6227)
True values: tensor(2.5400)
C=C(Cl)CCl
Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5237)
True values: tensor(1.4210)
CCC(C)=O
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.9587)
True values: tensor(2.7350)
O=C(Cl)CCl
O Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4119)
True values: tensor(2.8310)
NC(=O)CCl
NH2 O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6496)
True values: tensor(1.4550)
CCC(=O)O
O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.6722)
True values: tensor(3.9980)
NNC(N)=S
H2N NH NH2 S 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0058)
True values: tensor(2.9240)
ClC(Cl)C(Cl)Cl
Cl Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2928)
True values: tensor(1.7780)
O=C(Cl)C(Cl)Cl
O Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1313)
True values: tensor(1.6600)
O=C(O)C(Cl)Cl
O OH Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1086)
True values: tensor(2.0980)
CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O
OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8468)
True values: tensor(2.3670)
COS(=O)(=O)c1ccccc1
O S O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0473)
True values: tensor(1.9530)
CCC(C)(C)c1ccc(O)cc1
HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9364)
True values: tensor(2.7370)
COS(=O)(=O)c1ccc(C)cc1
O S O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4532)
True values: tensor(2.3840)
CC1(N)CCC(C(C)(C)N)CC1
NH2 H2N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4918)
True values: tensor(3.2490)
C=C(Cl)C(=O)OC
Cl O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8943)
True values: tensor(1.0610)
Nc1ccc2ccccc2c1S(=O)(=O)O
H2N S O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2295)
True values: tensor(1.5590)
O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43
O O O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(5.0148)
True values: tensor(3.2630)
CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
O Cl OH O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.9905)
True values: tensor(5.3560)
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2906)
True values: tensor(2.4290)
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
O N+ O- Cl Cl Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1635)
True values: tensor(2.5340)
Cc1cccc(C(=O)O)c1O
O OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3560)
True values: tensor(2.3830)
CCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3
O O O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8338)
True values: tensor(1.5860)
Nc1ccc(S(=O)(=O)O)c2cccc(O)c12
NH2 S O O HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7122)
True values: tensor(2.9770)
CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13
NH O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5543)
True values: tensor(0.9820)
O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5891)
True values: tensor(1.4120)
CCOC(=O)c1ccccc1C(=O)OCC
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7359)
True values: tensor(3.1530)
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
N N S 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5902)
True values: tensor(2.1290)
O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
O HO Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5706)
True values: tensor(2.1270)
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3483)
True values: tensor(2.0360)
O=NN(c1ccccc1)c1ccccc1
O N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9769)
True values: tensor(2.2980)
ClCc1cccc2ccccc12
Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8263)
True values: tensor(2.0950)
CC(C)COC(=O)c1ccccc1O
O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7782)
True values: tensor(1.8000)
CC(C)CCOC(=O)c1ccccc1O
O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9503)
True values: tensor(1.6440)
CCOC(=O)c1ccccc1N
O O NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8064)
True values: tensor(3.5970)
Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1
O O N N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1528)
True values: tensor(2.1140)
Cc1cccc(N)c1C
NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2838)
True values: tensor(1.9960)
Clc1cccc(Cl)c1Cl
Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1606)
True values: tensor(2.1590)
Cc1cccc(C)c1N
NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8281)
True values: tensor(1.7230)
CCC(CC)C(=O)O
O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2379)
True values: tensor(1.7010)
CCN(CC)C(=O)Cl
N O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4124)
True values: tensor(2.4080)
CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
N OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5885)
True values: tensor(1.6350)
CC(=O)OC1CCCCC1C(C)(C)C
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3979)
True values: tensor(2.6200)
O=[N+]([O-])c1ccccc1O
O N+ O- OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4000)
True values: tensor(1.6550)
O=C(Cl)c1ccc(Cl)cc1Cl
O Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1258)
True values: tensor(1.7300)
CC(=O)c1ccc(O)cc1O
O HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6414)
True values: tensor(1.3900)
CC1CC=CCC1C=O
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2733)
True values: tensor(2.0300)
COc1ccccc1N
O NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0533)
True values: tensor(2.0240)
Clc1cccc2ccccc12
Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0875)
True values: tensor(1.8870)
Oc1cccc2ccccc12
OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2305)
True values: tensor(2.3930)
O=c1nn[nH]c2ccccc12
O N N NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0270)
True values: tensor(1.5950)
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
O O Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2198)
True values: tensor(1.6600)
Cc1cc(=O)oc2cc(O)ccc12
O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5428)
True values: tensor(2.3880)
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1
N N H H H H 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9805)
True values: tensor(1.5570)
O=C1CCCCC1C1CCCCC1
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4302)
True values: tensor(2.3990)
CN[C@@H](C)[C@@H](O)c1ccccc1
NH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8432)
True values: tensor(1.9890)
COC(OC)C(C)c1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8010)
True values: tensor(2.1910)
COc1ccccc1OC
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1037)
True values: tensor(1.6650)
CCN(CC)c1ccc2c(C)cc(=O)oc2c1
N O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7021)
True values: tensor(2.6270)
NC(=O)Nc1ccc([As](Sc2ccccc2C(=O)O)Sc2ccccc2C(=O)O)cc1
NH2 O NH As S O OH S O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9324)
True values: tensor(1.7990)
Cc1cccc(N(CCO)CCO)c1
N OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3844)
True values: tensor(2.8320)
CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1
N NH S O O H2N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7056)
True values: tensor(2.2610)
CN(C)CCOc1ccccc1Cc1ccccc1
N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2023)
True values: tensor(2.4740)
CCN(CCCl)c1ccccc1
N Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0519)
True values: tensor(1.8580)
c1ccc(-c2ccccc2)cc1

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0777)
True values: tensor(1.7730)
N#CCCN(CCO)c1ccccc1
N N OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1190)
True values: tensor(1.9280)
c1ccc2c(c1)Cc1ccccc1N2
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9506)
True values: tensor(2.3420)
C=CCc1ccc(OC)c(OC)c1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0940)
True values: tensor(2.0920)
C=CCc1ccc(OC(C)=O)c(OC)c1
O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6278)
True values: tensor(2.3950)
C=CCN(CC=C)C(=O)CCl
N O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5735)
True values: tensor(2.9300)
O=C(O)COc1cc(Cl)c(Cl)cc1Cl
O OH O Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7151)
True values: tensor(1.8540)
CCOC(=O)c1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5931)
True values: tensor(2.5750)
CC(C)OC(=O)COc1ccc(Cl)cc1Cl
O O O Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5493)
True values: tensor(1.1130)
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
O O O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9591)
True values: tensor(1.9200)
C=CCc1ccc2c(c1)OCO2
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0947)
True values: tensor(2.7440)
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
O O O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1406)
True values: tensor(2.2630)
O=C(OCCOc1ccc(Cl)cc1Cl)c1ccccc1
O O O Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4334)
True values: tensor(1.7920)
CC(C/N=C/c1ccccc1O)/N=C/c1ccccc1O
N HO N OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6353)
True values: tensor(2.0190)
CCCC(O)C(CC)CO
OH HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1462)
True values: tensor(1.6980)
c1ccc2sc(SNC3CCCCC3)nc2c1
S S NH N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3963)
True values: tensor(2.0050)
Nc1cc(Cl)ccc1Cl
NH2 Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5199)
True values: tensor(2.3820)
Oc1cc(Cl)c(Cl)cc1Cl
OH Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6676)
True values: tensor(2.9930)
ClCC(Cl)CCl
Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4061)
True values: tensor(2.5990)
S=C1NCCS1
S NH S 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4675)
True values: tensor(2.4560)
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
I I OH I O HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.2673)
True values: tensor(4.7060)
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
OH Cl Cl S Cl Cl HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3395)
True values: tensor(2.2520)
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
OH Cl Cl OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4619)
True values: tensor(2.3200)
O=Cc1cc([N+](=O)[O-])ccc1O
O N+ O O- OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1946)
True values: tensor(2.0220)
C/C=C/c1ccc(O)c(OC)c1
OH O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6231)
True values: tensor(0.8870)
C=C(C)C(=O)OCC
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3323)
True values: tensor(2.7730)
CCN(CC)C(=S)SSC(=S)N(CC)CC
N S S S S N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7050)
True values: tensor(1.5830)
CCOC(=O)C1CC2CC1C1OC21
O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5790)
True values: tensor(1.7420)
CCC(CC)CO
HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0212)
True values: tensor(1.5130)
ClC(Cl)(Cl)c1ccccc1
Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9178)
True values: tensor(0.9890)
FC(F)(F)c1ccccc1
F F F 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2152)
True values: tensor(2.5260)
Nc1cccc(C(F)(F)F)c1
H2N F F F 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6052)
True values: tensor(1.4750)
CC1=CCC(C(C)(C)O)CC1
HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2488)
True values: tensor(1.6960)
O=S(=O)(Cl)c1ccc(Cl)cc1
O S O Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7404)
True values: tensor(1.9340)
CC(C)c1ccccc1

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0485)
True values: tensor(1.8690)
O=C(Cl)c1ccccc1
O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7424)
True values: tensor(1.5430)
NC(=O)c1cccnc1
NH2 O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3079)
True values: tensor(1.9360)
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
NH2 Cl N+ O O- Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4229)
True values: tensor(3.4510)
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
O N+ O- N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7923)
True values: tensor(1.6580)
COC(=O)c1ccc(C)cc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6833)
True values: tensor(1.9090)
CC1=CC=C(C(C)C)CC1

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1287)
True values: tensor(2.5740)
O=[N+]([O-])c1ccc(Cl)cc1
O N+ O- Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9452)
True values: tensor(1.9410)
COc1ccc(C(C)=O)cc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9478)
True values: tensor(1.6130)
CCN(CC)CCN
N H2N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9339)
True values: tensor(2.3670)
N#CC1CC=CCC1
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7663)
True values: tensor(1.9120)
O=Cc1ccccc1
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3465)
True values: tensor(1.9440)
N#Cc1cccnc1
N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4964)
True values: tensor(2.7600)
NNc1ccccc1
H2N NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0065)
True values: tensor(3.0380)
ONc1ccccc1
HO NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0247)
True values: tensor(1.8110)
CCN1CCOCC1
N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3734)
True values: tensor(2.7560)
O=NN1CCCCC1
O N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9981)
True values: tensor(2.0700)
CC(C)(O)Cc1ccccc1
HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1857)
True values: tensor(2.2510)
CC(C)OC(=O)Nc1cccc(Cl)c1
O O NH Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7134)
True values: tensor(1.2050)
CCCC(CC(OCC)OCC)OCC
O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7909)
True values: tensor(1.6750)
COC(Cc1ccccc1)OC
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0039)
True values: tensor(1.4350)
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
O N N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2457)
True values: tensor(1.9680)
COc1ccc(Nc2ccc(OC)cc2)cc1
O NH O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5861)
True values: tensor(2.5840)
Nc1ccc(Cc2ccc(N)cc2)cc1
H2N NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2510)
True values: tensor(2.6870)
C1CCC(NC2CCCCC2)CC1
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0708)
True values: tensor(1.9370)
c1cc(OCC2CO2)cc(OCC2CO2)c1
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3135)
True values: tensor(3.6600)
S=C(Nc1ccccc1)Nc1ccccc1
S NH NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8647)
True values: tensor(1.2050)
O=C(Cc1ccccc1)OCCc1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0704)
True values: tensor(2.3680)
CCNc1cccc(C)c1
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6362)
True values: tensor(2.1250)
C=CCN(CC=C)CC=C
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8730)
True values: tensor(1.5790)
CCCCN(CCO)CCO
N HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5353)
True values: tensor(2.2090)
CCCCN(CCO)CCCC
N OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6057)
True values: tensor(2.3560)
CCCCN(CCCC)CCCN
N H2N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9195)
True values: tensor(1.6440)
CCOC(=O)/C=C/c1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7760)
True values: tensor(1.7480)
CCC(=O)OC/C=C/c1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9470)
True values: tensor(1.3970)
OCCN1CCNCC1
HO N NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8142)
True values: tensor(1.6520)
Cc1ccc(OC(=O)C(C)C)cc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0060)
True values: tensor(2.0300)
COc1ccc(CC(=O)O)cc1
O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8139)
True values: tensor(1.5330)
CCCc1ccc(OC)cc1
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5901)
True values: tensor(1.5090)
CCCCC1CCC(=O)O1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9281)
True values: tensor(1.8270)
OC/C=C/c1ccccc1
HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7992)
True values: tensor(1.7480)
O=COC/C=C/c1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6136)
True values: tensor(0.9980)
CCCCCCCC1CCC(=O)O1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0824)
True values: tensor(1.4890)
Cc1ccc(C#N)cc1
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6301)
True values: tensor(1.6540)
OCC1CCC(CO)CC1
HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8463)
True values: tensor(2.8910)
C#CC(O)CCC
OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5167)
True values: tensor(1.5560)
COC(=O)CC(C)=O
O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5017)
True values: tensor(1.5600)
CCC(C)OC(C)=O
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5667)
True values: tensor(0.9510)
CCCC(=O)OCC
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3629)
True values: tensor(2.6220)
CCNC(=S)NCC
NH S NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6773)
True values: tensor(1.7870)
CN(CCO)CCO
N HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7546)
True values: tensor(1.4280)
CCCCOC(=O)/C=C/C(=O)OCCCC
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8790)
True values: tensor(2.1680)
CCCCC(CC)CNCC(CC)CCCC
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5956)
True values: tensor(1.5350)
CC(C)=CCC/C(C)=C\CO
OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4231)
True values: tensor(2.6290)
Nc1ccc(Cl)cc1
NH2 Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9056)
True values: tensor(1.3090)
C=CC(=O)OCC(C)C
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.3713)
True values: tensor(0.9370)
OCCCCC(O)CO
OH OH HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5351)
True values: tensor(3.0120)
ClCC1CO1
Cl O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5530)
True values: tensor(3.3510)
C#CCBr
Br 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4864)
True values: tensor(2.7480)
C=CCN
NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5297)
True values: tensor(3.8530)
N#CCO
N OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8717)
True values: tensor(2.9450)
O=CCCl
O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5459)
True values: tensor(2.4630)
O=CC=O
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(4.6421)
True values: tensor(5.4060)
CC(C)OP(C)(=O)F
O P O F 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2914)
True values: tensor(2.5980)
CC(C)(C)OC(=O)CCl
O O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7764)
True values: tensor(1.9440)
CCCCC[Si](Cl)(Cl)Cl
Si Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4089)
True values: tensor(2.1190)
CC(C)NC(C)C
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7116)
True values: tensor(1.0810)
CC(C)OC(C)C
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4187)
True values: tensor(2.3890)
O=C1C=CC(=O)O1
O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7167)
True values: tensor(1.3270)
Cc1cccc(C)c1

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6408)
True values: tensor(2.5800)
Clc1nc(Cl)nc(Cl)n1
Cl N Cl N Cl N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0041)
True values: tensor(2.3670)
Cc1cccnc1
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6682)
True values: tensor(0.8850)
C=COCC(C)C
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0072)
True values: tensor(1.7380)
CN(C)CCCN
N NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5138)
True values: tensor(1.3090)
CC(C)OCCO
O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1924)
True values: tensor(1.6960)
CCCCBr
Br 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9215)
True values: tensor(2.3770)
NCCCN
H2N NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1415)
True values: tensor(2.1320)
CCNCC
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.4678)
True values: tensor(1.6030)
CCOC=O
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5891)
True values: tensor(1.5520)
CC(=O)CCC(C)C
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5725)
True values: tensor(1.2520)
CCOC(=O)CCCCCCCCC(=O)OCC
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2867)
True values: tensor(2.3650)
CC(C)CCON=O
O N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6142)
True values: tensor(2.2500)
N#CCCC#N
N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3145)
True values: tensor(2.3170)
CCCCNC
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1078)
True values: tensor(1.9480)
c1ccncc1
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5813)
True values: tensor(1.5570)
CC(=O)CCC=C(C)C
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6259)
True values: tensor(1.4460)
CC(O)CNCC(C)O
OH NH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5424)
True values: tensor(1.7740)
O=C(O)CCSCCC(=O)O
O OH S O HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3079)
True values: tensor(2.8570)
CN(C)CCCCCCN(C)C
N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7455)
True values: tensor(1.1480)
O=C(O)CCCCCCCCC(=O)O
O OH O HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9059)
True values: tensor(1.9800)
NCCNCCN
H2N NH NH2 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7123)
True values: tensor(3.2800)
ClCCOCCCl
Cl O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6713)
True values: tensor(2.3660)
CCCCCCCO
OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6992)
True values: tensor(3.4250)
ClCCOCOCCCl
Cl O O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6544)
True values: tensor(1.5220)
N#CCCSCCC#N
N S N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8881)
True values: tensor(1.7670)
NCCNCCNCCN
NH2 NH NH H2N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7114)
True values: tensor(2.2460)
CCCCCCOCCO
O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7218)
True values: tensor(2.8740)
ClCCOCCOCCCl
Cl O O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5986)
True values: tensor(1.7030)
CCCCCCCCCC=O
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5883)
True values: tensor(1.4570)
CCCCOCCOCCO
O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7777)
True values: tensor(1.6060)
CCCCCCCCCCCCCCCCCC(=O)Cl
O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9183)
True values: tensor(1.6730)
CCCCOCCOCCOCCOCCOCCCC
O O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8505)
True values: tensor(3.5620)
CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
HO NH O NH N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.0592)
True values: tensor(3.7080)
CNC(=O)Oc1ccccc1OC(C)C
NH O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7742)
True values: tensor(4.3540)
O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
O S O O Cl Cl Cl Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8109)
True values: tensor(2.3250)
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
O O O O O NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.3353)
True values: tensor(3.4360)
COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5
O O N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.5597)
True values: tensor(3.5910)
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
O NH O NH O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7771)
True values: tensor(1.7630)
C/C(=C/CCC1(C)C2CC3C(C2)C31C)CO
HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.3441)
True values: tensor(0.8440)
OCC(CO)(CO)CO
OH OH HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4457)
True values: tensor(1.9700)
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
O P O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7708)
True values: tensor(2.3660)
O=P(OCCCl)(OCCCl)OCCCl
O P O Cl O Cl O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.1101)
True values: tensor(3.2890)
CCNC(=O)CSP(=S)(OC)OC
NH O S P S O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5780)
True values: tensor(1.5270)
CC(=O)CO
O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6898)
True values: tensor(1.7090)
C=C(C)OC
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6501)
True values: tensor(3.0430)
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
O Cl Cl Cl Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3983)
True values: tensor(3.2740)
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
O OH HO OH O OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3571)
True values: tensor(3.1520)
O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
O Cl Cl O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0402)
True values: tensor(1.8540)
O=C(Oc1ccccc1)c1ccccc1O
O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0344)
True values: tensor(2.1000)
CCOC(=O)c1ccccc1O
O O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8098)
True values: tensor(1.4040)
Nc1ccccc1C(=O)O
NH2 O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3465)
True values: tensor(1.3460)
Cc1ccc(N)cc1[N+](=O)[O-]
H2N N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2568)
True values: tensor(2.0210)
Nc1ccc(O)c([N+](=O)[O-])c1
H2N OH N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9435)
True values: tensor(1.5850)
C/C(=N\O)C(=O)c1ccccc1
N HO O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8317)
True values: tensor(1.9240)
c1ccc2c(c1)CCCC2

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2738)
True values: tensor(2.5550)
c1ccc2cnccc2c1
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0460)
True values: tensor(2.0060)
O=C1CCc2ccccc2O1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9508)
True values: tensor(1.5350)
CCC(=O)OC(C)c1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1663)
True values: tensor(2.8320)
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
N+ O O- N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(4.1222)
True values: tensor(3.9590)
COC(=O)/C=C(\CC(=O)OC)OP(=O)(OC)OC
O O O O O P O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2043)
True values: tensor(3.2460)
CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
N O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8208)
True values: tensor(2.1360)
CCOC(CC(OCC)OCC)OCC
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9316)
True values: tensor(2.0060)
O=C(O)COc1ccccc1
O HO O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6652)
True values: tensor(1.6970)
CCC(=O)OCc1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6539)
True values: tensor(1.6490)
CCC(=O)OCCc1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6654)
True values: tensor(1.5790)
CC(=O)OCCCc1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9029)
True values: tensor(1.8910)
CC(=O)Oc1ccccc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8249)
True values: tensor(1.6930)
COc1ccc(CC(C)=O)cc1
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5586)
True values: tensor(1.1260)
C=COC(=O)CCC
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7452)
True values: tensor(1.6150)
CCC=O
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9051)
True values: tensor(1.6640)
CC(=O)CC(C)(C)O
O HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3955)
True values: tensor(2.8550)
C=CCOC(=O)CCCCC
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5448)
True values: tensor(0.8940)
CC(=O)OCCC(C)C
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4836)
True values: tensor(2.2260)
C=CCNCC=C
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4897)
True values: tensor(2.3290)
CCC1(CC)C(=O)NCC(C)C1=O
O NH O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.1899)
True values: tensor(1.9200)
CC1CCC2(NC1)OC1CC3C4CC=C5C[C@@H](O)CCC5(C)C4CCC3(C)C1C2C
NH O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7510)
True values: tensor(2.6700)
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
N O N HO O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0336)
True values: tensor(1.7920)
O=S1(=O)CCCC1
O S O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(4.3888)
True values: tensor(5.2360)
CCOP(=O)(OCC)SCCSCC
O P O O S S 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5862)
True values: tensor(1.3070)
CC(=O)N(C)C
O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0149)
True values: tensor(2.7840)
CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1
N S O O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.0284)
True values: tensor(2.4350)
COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
O O O O O O O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8109)
True values: tensor(1.5390)
O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
O NH NH NH O O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4314)
True values: tensor(2.9940)
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
O N N OH O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.0237)
True values: tensor(3.5960)
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23
OH O O N O O H 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1035)
True values: tensor(2.3050)
O=C(c1ccc(O)cc1O)c1ccc(O)cc1O
O OH HO HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1349)
True values: tensor(2.0510)
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
O O N S Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2915)
True values: tensor(1.9080)
Nc1cccc(-n2ccccc2=O)c1
H2N N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1945)
True values: tensor(1.4000)
c1ccc(Nc2ccc3ccccc3c2)cc1
NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1485)
True values: tensor(2.5480)
CCCCCCc1ccc(O)cc1O
OH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5579)
True values: tensor(2.8690)
CCN(CC)CC(=O)Nc1c(C)cccc1C
N O NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3334)
True values: tensor(1.7770)
CC(C)Nc1nc(Cl)nc(NC(C)C)n1
NH N Cl N NH N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6167)
True values: tensor(1.6090)
CCC(=O)OCC(COC(=O)CC)OC(=O)CC
O O O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7468)
True values: tensor(1.4650)
CCN(CCO)CCO
N HO OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8021)
True values: tensor(3.4310)
ClCCOP(OCCCl)OCCCl
Cl O P O Cl O Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9057)
True values: tensor(1.7870)
NCCN1CCNCC1
H2N N NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2542)
True values: tensor(3.4820)
N#CCc1ccc(Cl)cc1
N Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9637)
True values: tensor(2.0810)
C=CCc1ccc(OC)cc1
O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3537)
True values: tensor(1.9920)
C=Cc1ccc(C)nc1
N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.4776)
True values: tensor(1.0670)
CCCCC(CC)COC(=O)/C=C/C(=O)OCC(CC)CCCC
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.9881)
True values: tensor(2.1540)
C=CC(=O)OCCCC
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.7858)
True values: tensor(1.7720)
CC1CC2OC2CC1COC(=O)C1CC2OC2CC1C
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5682)
True values: tensor(1.3990)
CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC
O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2302)
True values: tensor(2.6190)
O=C1CSC(=S)N1
O S S NH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.4437)
True values: tensor(1.3860)
CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.3689)
True values: tensor(0.5830)
CC(=O)NCCO
O NH HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5570)
True values: tensor(0.6010)
CCCCCCOC(C)=O
O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6264)
True values: tensor(1.6080)
CCCCCCCCCO
OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.6669)
True values: tensor(1.6360)
COCCOCCOCCOCCOC
O O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.4297)
True values: tensor(3.7300)
O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
O Cl Cl Cl Cl Cl Cl Cl Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.4910)
True values: tensor(2.4750)
C=CCN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13
N OH H 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8138)
True values: tensor(2.5790)
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
O NH N N O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.1463)
True values: tensor(3.1590)
C=C1CC1CC(N)C(=O)O
NH2 O HO 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.3001)
True values: tensor(2.0050)
c1ccc2c(c1)-c1cccc3cccc-2c13

Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8416)
True values: tensor(1.7940)
C1COCCOCCOCCO1
O O O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.0421)
True values: tensor(2.8660)
CN1CC[C@@]23CCCCC2[C@@H]1Cc1ccc(O)cc13
N OH H 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.3760)
True values: tensor(4.6410)
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
O P S O O N+ O O- 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(4.5199)
True values: tensor(5.4160)
CCOP(=S)(OCC)SCSCC
O P S O S S 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.0398)
True values: tensor(4.5370)
CCOP(=S)(OCC)OCCSCC
O P S O O S 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4892)
True values: tensor(2.4400)
CN[C@@H](C)[C@H](O)c1ccccc1
NH OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.8696)
True values: tensor(3.0660)
COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl
O P S NH O Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.6606)
True values: tensor(3.1290)
N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
N N NH2 O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.5327)
True values: tensor(4.3050)
C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
Cl O NH O OH OH O O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.7563)
True values: tensor(1.9980)
CN(C)CCCN1c2ccccc2CCc2cc(O)ccc21
N N OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.4821)
True values: tensor(4.2010)
CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1
NH O O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2871)
True values: tensor(3.4520)
Nc1c2c(nc3ccccc13)CCCC2
H2N N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2622)
True values: tensor(2.7900)
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
O O F F F O OH 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.8558)
True values: tensor(3.7090)
CCCCN(CCCC)C(=O)CF
N O F 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.9675)
True values: tensor(4.8000)
O=[N+]([O-])c1ccc2[nH]c(C(F)(F)F)nc2c1
O N+ O- NH F F F N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.2388)
True values: tensor(2.3600)
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
N O NH Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.7518)
True values: tensor(4.6500)
O=[As](Cl)(Cl)/C=C/Cl
O As Cl Cl Cl 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.8587)
True values: tensor(1.7900)
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
NH O NH S O O H2N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(1.5958)
True values: tensor(1.9990)
COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
O O N NH S O O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.0074)
True values: tensor(3.3780)
CC(=O)c1cccnc1
O N 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(3.4480)
True values: tensor(3.1220)
COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
O P S O O N+ O O- F F F 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.6975)
True values: tensor(2.6020)
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
N NH O Cl NH2 O 
Tasks: 26 Acute oral toxicity (LD50) **********************
Predict values: tensor(2.4606)
True values: tensor(2.6660)
Nc1cc(N)cc(C(F)(F)F)c1
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